USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.567 0.286 -1.249 1.00 0.00 N ATOM 22 CA GLU A 2 -13.484 0.573 -2.239 1.00 0.00 C ATOM 23 C GLU A 2 -12.273 1.413 -1.718 1.00 0.00 C ATOM 24 O GLU A 2 -11.129 1.116 -2.074 1.00 0.00 O ATOM 25 CB GLU A 2 -14.108 1.185 -3.532 1.00 0.00 C ATOM 26 CG GLU A 2 -13.425 0.806 -4.869 1.00 0.00 C ATOM 27 CD GLU A 2 -11.996 1.319 -5.076 1.00 0.00 C ATOM 28 OE1 GLU A 2 -11.006 0.590 -5.031 1.00 0.00 O ATOM 29 OE2 GLU A 2 -11.954 2.669 -5.314 1.00 0.00 O ATOM 0 HA GLU A 2 -13.027 -0.392 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.154 0.882 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.095 2.271 -3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.412 -0.281 -4.950 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.043 1.179 -5.686 1.00 0.00 H new ATOM 37 N VAL A 3 -12.518 2.441 -0.881 1.00 0.00 N ATOM 38 CA VAL A 3 -11.457 3.294 -0.271 1.00 0.00 C ATOM 39 C VAL A 3 -10.563 2.457 0.700 1.00 0.00 C ATOM 40 O VAL A 3 -9.342 2.439 0.531 1.00 0.00 O ATOM 41 CB VAL A 3 -12.088 4.571 0.390 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.023 5.519 0.980 1.00 0.00 C ATOM 43 CG2 VAL A 3 -12.982 5.407 -0.558 1.00 0.00 C ATOM 0 H VAL A 3 -13.461 2.711 -0.602 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.789 3.657 -1.052 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.713 4.157 1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.513 6.385 1.424 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.452 4.993 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.351 5.849 0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.376 6.269 -0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.391 5.749 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.809 4.793 -0.914 1.00 0.00 H new ATOM 53 N SER A 4 -11.180 1.758 1.673 1.00 0.00 N ATOM 54 CA SER A 4 -10.465 0.878 2.644 1.00 0.00 C ATOM 55 C SER A 4 -9.539 -0.204 1.995 1.00 0.00 C ATOM 56 O SER A 4 -8.366 -0.289 2.368 1.00 0.00 O ATOM 57 CB SER A 4 -11.488 0.219 3.600 1.00 0.00 C ATOM 58 OG SER A 4 -12.218 1.191 4.342 1.00 0.00 O ATOM 0 H SER A 4 -12.190 1.782 1.816 1.00 0.00 H new ATOM 0 HA SER A 4 -9.788 1.530 3.196 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.181 -0.395 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.967 -0.447 4.287 1.00 0.00 H new ATOM 0 HG SER A 4 -12.856 0.740 4.934 1.00 0.00 H new ATOM 64 N GLU A 5 -10.052 -0.978 1.010 1.00 0.00 N ATOM 65 CA GLU A 5 -9.259 -2.016 0.281 1.00 0.00 C ATOM 66 C GLU A 5 -8.017 -1.492 -0.511 1.00 0.00 C ATOM 67 O GLU A 5 -6.935 -2.071 -0.387 1.00 0.00 O ATOM 68 CB GLU A 5 -10.184 -2.919 -0.594 1.00 0.00 C ATOM 69 CG GLU A 5 -10.949 -2.249 -1.756 1.00 0.00 C ATOM 70 CD GLU A 5 -11.932 -3.185 -2.461 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.611 -3.928 -3.388 1.00 0.00 O ATOM 72 OE2 GLU A 5 -13.200 -3.095 -1.946 1.00 0.00 O ATOM 0 H GLU A 5 -11.019 -0.908 0.694 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.814 -2.627 1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.574 -3.720 -1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.916 -3.387 0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.493 -1.386 -1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.230 -1.874 -2.485 1.00 0.00 H new ATOM 80 N ARG A 6 -8.177 -0.406 -1.297 1.00 0.00 N ATOM 81 CA ARG A 6 -7.078 0.196 -2.106 1.00 0.00 C ATOM 82 C ARG A 6 -5.984 0.922 -1.264 1.00 0.00 C ATOM 83 O ARG A 6 -4.804 0.749 -1.583 1.00 0.00 O ATOM 84 CB ARG A 6 -7.724 1.095 -3.203 1.00 0.00 C ATOM 85 CG ARG A 6 -6.771 1.563 -4.330 1.00 0.00 C ATOM 86 CD ARG A 6 -7.432 2.475 -5.387 1.00 0.00 C ATOM 87 NE ARG A 6 -8.288 1.724 -6.340 1.00 0.00 N ATOM 88 CZ ARG A 6 -9.037 2.291 -7.306 1.00 0.00 C ATOM 89 NH1 ARG A 6 -9.111 3.604 -7.516 1.00 0.00 N ATOM 90 NH2 ARG A 6 -9.742 1.498 -8.092 1.00 0.00 N ATOM 0 H ARG A 6 -9.067 0.083 -1.393 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.513 -0.606 -2.581 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.551 0.548 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.149 1.976 -2.722 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.932 2.096 -3.882 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.361 0.686 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.034 3.231 -4.883 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.656 3.003 -5.941 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.311 0.708 -6.258 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.580 4.245 -6.927 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.698 3.968 -8.266 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.709 0.487 -7.958 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.319 1.896 -8.833 1.00 0.00 H new ATOM 103 N VAL A 7 -6.333 1.708 -0.215 1.00 0.00 N ATOM 104 CA VAL A 7 -5.338 2.392 0.673 1.00 0.00 C ATOM 105 C VAL A 7 -4.387 1.341 1.361 1.00 0.00 C ATOM 106 O VAL A 7 -3.172 1.555 1.379 1.00 0.00 O ATOM 107 CB VAL A 7 -6.079 3.359 1.666 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.151 3.995 2.728 1.00 0.00 C ATOM 109 CG2 VAL A 7 -6.805 4.528 0.951 1.00 0.00 C ATOM 0 H VAL A 7 -7.303 1.890 0.044 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.676 3.024 0.081 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.800 2.702 2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.734 4.649 3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.690 3.209 3.326 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.374 4.576 2.231 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.297 5.159 1.692 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.079 5.121 0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.550 4.127 0.264 1.00 0.00 H new ATOM 119 N HIS A 8 -4.942 0.222 1.892 1.00 0.00 N ATOM 120 CA HIS A 8 -4.187 -0.887 2.522 1.00 0.00 C ATOM 121 C HIS A 8 -3.098 -1.506 1.590 1.00 0.00 C ATOM 122 O HIS A 8 -1.940 -1.626 1.997 1.00 0.00 O ATOM 123 CB HIS A 8 -5.223 -1.971 2.936 1.00 0.00 C ATOM 124 CG HIS A 8 -4.747 -2.803 4.116 1.00 0.00 C ATOM 125 ND1 HIS A 8 -5.422 -2.940 5.327 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.583 -3.577 4.101 1.00 0.00 C ATOM 127 CE1 HIS A 8 -4.564 -3.817 5.948 1.00 0.00 C ATOM 128 NE2 HIS A 8 -3.439 -4.252 5.298 1.00 0.00 N ATOM 0 H HIS A 8 -5.950 0.064 1.893 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.644 -0.495 3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.167 -1.490 3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.419 -2.627 2.087 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.894 -3.639 3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.777 -4.163 6.949 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.706 -4.890 5.608 1.00 0.00 H new ATOM 136 N VAL A 9 -3.489 -1.873 0.346 1.00 0.00 N ATOM 137 CA VAL A 9 -2.571 -2.466 -0.662 1.00 0.00 C ATOM 138 C VAL A 9 -1.477 -1.469 -1.191 1.00 0.00 C ATOM 139 O VAL A 9 -0.358 -1.910 -1.468 1.00 0.00 O ATOM 140 CB VAL A 9 -3.361 -3.224 -1.787 1.00 0.00 C ATOM 141 CG1 VAL A 9 -4.381 -4.266 -1.265 1.00 0.00 C ATOM 142 CG2 VAL A 9 -4.050 -2.361 -2.865 1.00 0.00 C ATOM 0 H VAL A 9 -4.447 -1.768 0.012 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.985 -3.225 -0.144 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.531 -3.733 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.880 -4.741 -2.109 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.860 -5.023 -0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.121 -3.768 -0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.559 -3.009 -3.579 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.777 -1.700 -2.392 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.302 -1.764 -3.386 1.00 0.00 H new ATOM 152 N TYR A 10 -1.786 -0.154 -1.320 1.00 0.00 N ATOM 153 CA TYR A 10 -0.815 0.885 -1.761 1.00 0.00 C ATOM 154 C TYR A 10 0.300 1.163 -0.696 1.00 0.00 C ATOM 155 O TYR A 10 1.462 1.287 -1.088 1.00 0.00 O ATOM 156 CB TYR A 10 -1.594 2.180 -2.157 1.00 0.00 C ATOM 157 CG TYR A 10 -0.761 3.196 -2.965 1.00 0.00 C ATOM 158 CD1 TYR A 10 -0.664 3.082 -4.357 1.00 0.00 C ATOM 159 CD2 TYR A 10 -0.075 4.229 -2.314 1.00 0.00 C ATOM 160 CE1 TYR A 10 0.108 3.986 -5.084 1.00 0.00 C ATOM 161 CE2 TYR A 10 0.700 5.128 -3.042 1.00 0.00 C ATOM 162 CZ TYR A 10 0.791 5.008 -4.427 1.00 0.00 C ATOM 163 OH TYR A 10 1.555 5.894 -5.144 1.00 0.00 O ATOM 0 H TYR A 10 -2.715 0.218 -1.122 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.283 0.511 -2.636 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.470 1.899 -2.741 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.957 2.664 -1.250 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.190 2.290 -4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.148 4.329 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.177 3.895 -6.158 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.231 5.919 -2.533 1.00 0.00 H new ATOM 0 HH TYR A 10 1.962 6.544 -4.534 1.00 0.00 H new ATOM 173 N HIS A 11 -0.037 1.272 0.612 1.00 0.00 N ATOM 174 CA HIS A 11 0.952 1.486 1.710 1.00 0.00 C ATOM 175 C HIS A 11 1.968 0.315 1.894 1.00 0.00 C ATOM 176 O HIS A 11 3.141 0.592 2.163 1.00 0.00 O ATOM 177 CB HIS A 11 0.207 1.820 3.031 1.00 0.00 C ATOM 178 CG HIS A 11 -0.208 3.288 3.175 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.208 4.103 4.227 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.106 3.983 2.342 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.496 5.240 3.915 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.301 5.268 2.809 1.00 0.00 N ATOM 0 H HIS A 11 -1.001 1.215 0.941 1.00 0.00 H new ATOM 0 HA HIS A 11 1.568 2.336 1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.684 1.196 3.098 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.847 1.553 3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.576 3.569 1.462 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.414 6.114 4.544 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.879 6.021 2.436 1.00 0.00 H new ATOM 190 N ILE A 12 1.541 -0.965 1.762 1.00 0.00 N ATOM 191 CA ILE A 12 2.446 -2.157 1.860 1.00 0.00 C ATOM 192 C ILE A 12 3.504 -2.096 0.694 1.00 0.00 C ATOM 193 O ILE A 12 4.700 -2.233 0.965 1.00 0.00 O ATOM 194 CB ILE A 12 1.625 -3.499 1.939 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.722 -3.572 3.211 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.531 -4.759 1.882 1.00 0.00 C ATOM 197 CD1 ILE A 12 -0.312 -4.711 3.235 1.00 0.00 C ATOM 0 H ILE A 12 0.566 -1.209 1.585 1.00 0.00 H new ATOM 0 HA ILE A 12 3.007 -2.134 2.794 1.00 0.00 H new ATOM 0 HB ILE A 12 0.986 -3.492 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.366 -3.673 4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.193 -2.624 3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.913 -5.655 1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.089 -4.764 0.946 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.228 -4.744 2.720 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.882 -4.665 4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.989 -4.606 2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.202 -5.670 3.172 1.00 0.00 H new ATOM 209 N LEU A 13 3.065 -1.874 -0.568 1.00 0.00 N ATOM 210 CA LEU A 13 3.964 -1.738 -1.749 1.00 0.00 C ATOM 211 C LEU A 13 4.928 -0.506 -1.653 1.00 0.00 C ATOM 212 O LEU A 13 6.111 -0.673 -1.957 1.00 0.00 O ATOM 213 CB LEU A 13 3.112 -1.669 -3.057 1.00 0.00 C ATOM 214 CG LEU A 13 2.328 -2.954 -3.454 1.00 0.00 C ATOM 215 CD1 LEU A 13 1.291 -2.644 -4.551 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.254 -4.101 -3.908 1.00 0.00 C ATOM 0 H LEU A 13 2.076 -1.783 -0.801 1.00 0.00 H new ATOM 0 HA LEU A 13 4.602 -2.622 -1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.397 -0.853 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.776 -1.408 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 13 1.812 -3.293 -2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.755 -3.556 -4.813 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.584 -1.900 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.800 -2.256 -5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.653 -4.971 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.831 -3.781 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.934 -4.363 -3.097 1.00 0.00 H new ATOM 228 N LYS A 14 4.455 0.689 -1.206 1.00 0.00 N ATOM 229 CA LYS A 14 5.302 1.908 -1.035 1.00 0.00 C ATOM 230 C LYS A 14 6.493 1.723 -0.038 1.00 0.00 C ATOM 231 O LYS A 14 7.625 2.079 -0.367 1.00 0.00 O ATOM 232 CB LYS A 14 4.376 3.105 -0.651 1.00 0.00 C ATOM 233 CG LYS A 14 4.863 4.535 -1.002 1.00 0.00 C ATOM 234 CD LYS A 14 6.119 5.094 -0.298 1.00 0.00 C ATOM 235 CE LYS A 14 6.022 5.189 1.237 1.00 0.00 C ATOM 236 NZ LYS A 14 7.264 5.724 1.821 1.00 0.00 N ATOM 0 H LYS A 14 3.478 0.837 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 14 5.794 2.115 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.411 2.951 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.204 3.064 0.425 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.047 4.565 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.040 5.221 -0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.971 4.464 -0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.327 6.087 -0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.184 5.829 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.818 4.202 1.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.167 5.776 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.059 5.099 1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.444 6.676 1.442 1.00 0.00 H new ATOM 249 N HIS A 15 6.228 1.153 1.155 1.00 0.00 N ATOM 250 CA HIS A 15 7.262 0.866 2.193 1.00 0.00 C ATOM 251 C HIS A 15 8.380 -0.137 1.749 1.00 0.00 C ATOM 252 O HIS A 15 9.550 0.092 2.068 1.00 0.00 O ATOM 253 CB HIS A 15 6.533 0.428 3.494 1.00 0.00 C ATOM 254 CG HIS A 15 7.447 0.217 4.702 1.00 0.00 C ATOM 255 ND1 HIS A 15 7.750 1.197 5.642 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.083 -0.997 5.021 1.00 0.00 C ATOM 257 CE1 HIS A 15 8.565 0.455 6.465 1.00 0.00 C ATOM 258 NE2 HIS A 15 8.824 -0.858 6.177 1.00 0.00 N ATOM 0 H HIS A 15 5.288 0.874 1.435 1.00 0.00 H new ATOM 0 HA HIS A 15 7.824 1.783 2.371 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.788 1.182 3.747 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.994 -0.499 3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.003 -1.907 4.444 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.002 0.910 7.342 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.399 -1.538 6.674 1.00 0.00 H new